N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

C21H22FN3O8S — CID 126477348

IUPACN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H20FN3O4S.C2H2O4/c1-14(24)21-15-6-8-16(9-7-15)28(26,27)23-12-10-22(11-13-23)19(25)17-4-2-3-5-18(17)20;3-1(4)2(5)6/h2-9H,10-13H2,1H3,(H,21,24);(H,3,4)(H,5,6)
InChIKeyPZHXVVBZOGGGFA-UHFFFAOYSA-N
MW495.49 g/mol
LogP1.09
Rot. Bonds4

About N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (PubChem CID 126477348) has the molecular formula C21H22FN3O8S and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
PubChem CID126477348
Molecular FormulaC21H22FN3O8S
Molecular Weight495.49 g/mol
Exact Mass495.11
IUPAC NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H20FN3O4S.C2H2O4/c1-14(24)21-15-6-8-16(9-7-15)28(26,27)23-12-10-22(11-13-23)19(25)17-4-2-3-5-18(17)20;3-1(4)2(5)6/h2-9H,10-13H2,1H3,(H,21,24);(H,3,4)(H,5,6)
InChIKeyPZHXVVBZOGGGFA-UHFFFAOYSA-N
XLogP1.09
TPSA161.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 26202323
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 171154796
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
N-[4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 9369475
[4-(benzenesulfonyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2225542
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
(2-fluorophenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4816855
N-[2-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55350252

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (CID 126477348) is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.
What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The InChIKey is PZHXVVBZOGGGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S.C2H2O4/c1-14(24)21-15-6-8-16(9-7-15)28(26,27)23-12-10-22(11-13-23)19(25)17-4-2-3-5-18(17)20;3-1(4)2(5)6/h2-9H,10-13H2,1H3,(H,21,24);(H,3,4)(H,5,6).
What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid has a molecular weight of 495.49 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is sourced from PubChem (CID 126477348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).